Capso

C₉H₁₉NO₄S — CID 2733480

About Capso

Capso (PubChem CID 2733480) has the molecular formula C₉H₁₉NO₄S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: Capso
• PubChem CID: 2733480
• Molecular Formula: C₉H₁₉NO₄S
• Molecular Weight: 237.32 g/mol
• Exact Mass: 237.10
• IUPAC Name: 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
• SMILES: O=S(=O)(O)CC(O)CNC1CCCCC1
• InChI: InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)
• InChIKey: INEWUCPYEUEQTN-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.32
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Capso?

The IUPAC name of Capso (CID 2733480) is 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.

What is the SMILES notation for Capso?

The canonical SMILES for Capso is O=S(=O)(O)CC(O)CNC1CCCCC1.

What is the InChIKey of Capso?

The InChIKey is INEWUCPYEUEQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14).

What are the key properties of Capso?

Capso has a molecular weight of 237.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Capso is sourced from PubChem (CID 2733480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2733480 — identifiers, structure, computed properties (public domain)

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